3-methoxy-N-[1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide

• ChemBase编号: 506238
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C(C)C)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-16(2)19-7-5-18(6-8-19)15-26-11-9-20-24-25-22(27(20)13-12-26)17(3)23-21(28)10-14-29-4/h5-8,16-17H,9-15H2,1-4H3,(H,23,28)
• InChIKey: AQYNBCMJRNQFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• IUPAC传统名: N-(1-{7-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide
• 别名: N-{1-[7-(4-isopropylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.043039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65086854
• LogD (pH = 7.4): 1.1135426
• Log P: 1.8169703
• 摩尔折射率: 116.4201 cm^3
• 极化性: 44.096043 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.7
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6